(E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate

C25H42O4S — CID 90871798

IUPAC(E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate
SMILESCCCC/C=C/CCCO.CCCC/C=C/CCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O3S.C9H18O/c1-3-4-5-6-7-8-9-14-19-20(17,18)16-12-10-15(2)11-13-16;1-2-3-4-5-6-7-8-9-10/h6-7,10-13H,3-5,8-9,14H2,1-2H3;5-6,10H,2-4,7-9H2,1H3/b7-6+;6-5+
InChIKeyOWPSBDHWMVNNOD-MAVWREHFSA-N
MW438.67 g/mol
LogP6.73
Rot. Bonds15

About (E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate

(E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate (PubChem CID 90871798) has the molecular formula C25H42O4S and a molecular weight of 438.67 g/mol. Its IUPAC name is (E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate
PubChem CID90871798
Molecular FormulaC25H42O4S
Molecular Weight438.67 g/mol
Exact Mass438.28
IUPAC Name(E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate
SMILESCCCC/C=C/CCCO.CCCC/C=C/CCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O3S.C9H18O/c1-3-4-5-6-7-8-9-14-19-20(17,18)16-12-10-15(2)11-13-16;1-2-3-4-5-6-7-8-9-10/h6-7,10-13H,3-5,8-9,14H2,1-2H3;5-6,10H,2-4,7-9H2,1H3/b7-6+;6-5+
InChIKeyOWPSBDHWMVNNOD-MAVWREHFSA-N
XLogP6.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.67
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate?
The IUPAC name of (E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate (CID 90871798) is (E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for (E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for (E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate is CCCC/C=C/CCCO.CCCC/C=C/CCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate?
The InChIKey is OWPSBDHWMVNNOD-MAVWREHFSA-N. The full InChI is InChI=1S/C16H24O3S.C9H18O/c1-3-4-5-6-7-8-9-14-19-20(17,18)16-12-10-15(2)11-13-16;1-2-3-4-5-6-7-8-9-10/h6-7,10-13H,3-5,8-9,14H2,1-2H3;5-6,10H,2-4,7-9H2,1H3/b7-6+;6-5+.
What are the key properties of (E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate?
(E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate has a molecular weight of 438.67 g/mol, XLogP of 6.73, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 90871798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).